Premium
Computations of ESR coupling constants in organic radicals. III. Nitro Derivatives of the Benzyl Radical
Author(s) -
Hameka H. F.
Publication year - 1989
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.19890140102
Subject(s) - nitro , radical , computation , coupling constant , basis set , gaussian , chemistry , hyperfine coupling , computational chemistry , basis (linear algebra) , coupling (piping) , medicinal chemistry , organic chemistry , materials science , mathematics , physics , quantum mechanics , algorithm , density functional theory , geometry , alkyl , metallurgy
We compute the ESR coupling constants and the geometries of ten nitro derivatives of the benzyl radical. We consider the three mononitrobenzyls, the six dinitrobenzyls and 2,4,6‐trinitrobenzyl. The computations are based on the use of the Gaussian 82 Program Package with the STO‐3G basis set. There are no experimental data available.